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Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method

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Trochet, Mickaël, Béland, Laurent Karim, Joly, Jean-François, Brommer, Peter and Mousseau, Normand (2015) Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method. Physical Review B (Condensed Matter and Materials Physics), Volume 91 (Number 22). pp. 1-12. Article number 224106. doi:10.1103/PhysRevB.91.224106 ISSN 1098-0121.

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Official URL: http://dx.doi.org/10.1103/PhysRevB.91.224106

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Abstract

We study point-defect diffusion in crystalline silicon using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building capabilities based on the activation-relaxation technique (ART nouveau), coupled to the standard Stillinger-Weber potential. We focus more particularly on the evolution of crystalline cells with one to four vacancies and one to four interstitials in order to provide a detailed picture of both the atomistic diffusion mechanisms and overall kinetics. We show formation energies, activation barriers for the ground state of all eight systems, and migration barriers for those systems that diffuse. Additionally, we characterize diffusion paths and special configurations such as dumbbell complex, di-interstitial (IV-pair+2I) superdiffuser, tetrahedral vacancy complex, and more. This study points to an unsuspected dynamical richness even for this apparently simple system that can only be uncovered by exhaustive and systematic approaches such as the kinetic activation-relaxation technique.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science, Engineering and Medicine > Engineering > Engineering
Library of Congress Subject Headings (LCSH): Crystals -- Electric properties
Journal or Publication Title: Physical Review B (Condensed Matter and Materials Physics)
Publisher: American Physical Society
ISSN: 1098-0121
Official Date: 16 June 2015
Dates:
DateEvent
16 June 2015Published
21 May 2015Accepted
12 March 2015Submitted
Volume: Volume 91
Number: Number 22
Number of Pages: 12
Page Range: pp. 1-12
Article Number: Article number 224106
DOI: 10.1103/PhysRevB.91.224106
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Date of first compliant deposit: 29 December 2015
Date of first compliant Open Access: 29 December 2015
Funder: Canada Research Chairs (CRC), Natural Sciences and Engineering Research Council of Canada (NSERC)

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